methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H22N2O6 — CID 55513767

IUPACmethyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O6/c1-25-18(22)15-10-12-6-2-3-7-13(12)19(15)17(21)11-26-16-9-5-4-8-14(16)20(23)24/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3
InChIKeyQFSWKMMJEDOSCA-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.31
Rot. Bonds5

About methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55513767) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55513767
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namemethyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O6/c1-25-18(22)15-10-12-6-2-3-7-13(12)19(15)17(21)11-26-16-9-5-4-8-14(16)20(23)24/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3
InChIKeyQFSWKMMJEDOSCA-UHFFFAOYSA-N
XLogP2.31
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514582
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726512
methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124830272
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
methyl (2S,3aS,7aS)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94134323
methyl (2S,3aS,7aR)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124741094

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55513767) is methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is QFSWKMMJEDOSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-25-18(22)15-10-12-6-2-3-7-13(12)19(15)17(21)11-26-16-9-5-4-8-14(16)20(23)24/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55513767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).